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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 271 families. | |||||
1 | 1NSA | - | BEN | C7 H8 N2 | [H]/N=C(c1.... |
2 | 4UIB | ic50 = 0.001 uM | GWX | C26 H46 N4 O4 | C[C@@]12CC.... |
3 | 2PIZ | ic50 = 170 nM | 606 | C19 H24 N3 O4 P | [H]/N=C(/N.... |
4 | 5LRG | - | 73N DLY VAL 73O MAA PHE | n/a | n/a |
5 | 1ZG7 | - | P20 | C10 H12 Cl N3 O2 S | c1cc(c(cc1.... |
6 | 2PJ4 | ic50 = 13 nM | 414 | C24 H31 N4 O7 P | [H]/N=C(/N.... |
7 | 2PJ8 | ic50 = 18 nM | 17A | C26 H31 N2 O6 P S | CC(C)[C@H].... |
8 | 4UIA | ic50 = 0.19 uM | FH9 | C21 H40 N4 O4 | CC(C)CCNC(.... |
9 | 2PJ9 | ic50 = 12 nM | 281 | C20 H25 N4 O6 P S2 | CC(C)[C@H].... |
10 | 1ZG9 | - | L06 | C7 H15 N3 O2 S | C(C[C@@H](.... |
11 | 2JEW | Ki = 206 nM | 720 | C12 H21 N3 O2 | CCCn1cc(nc.... |
12 | 2PJ5 | ic50 = 15 nM | 11B | C23 H31 N4 O7 P | [H]/N=C(/N.... |
13 | 3WC5 | - | DDK | C8 H17 N O2 Se | C(CC[C@@H].... |
14 | 2PJC | ic50 = 1.9 nM | 343 | C30 H36 N5 O9 P | [H]/N=C(/N.... |
15 | 2PJA | ic50 = 2.2 nM | 33Z | C31 H38 N5 O7 P | [H]/N=C(/N.... |
16 | 1ZG8 | - | L98 | C10 H13 N3 O2 S | c1cc(cc(c1.... |
17 | 3WC7 | - | EF1 | C21 H35 N2 O5 P | CC(C)[C@H].... |
18 | 2PJ2 | ic50 = 12 nM | 864 | C22 H29 N2 O6 P | CC(C)[C@H].... |
19 | 5LRK | - | 73N DLY IIL 73O MAA PHE | n/a | n/a |
20 | 2PJ3 | ic50 = 6.6 nM | 86A | C22 H29 N4 O6 P | [H]/N=C(/N.... |
21 | 2PIY | ic50 = 20 nM | 528 | C23 H33 N2 O6 P S | CC(C)[C@H].... |
22 | 2PJ0 | ic50 = 8.1 nM | 922 | C21 H27 N4 O7 P | [H]/N=C(/N.... |
23 | 3WAB | - | DDW | C8 H17 N O2 S | C(CC[C@@H].... |
24 | 2PJB | ic50 = 19 nM | 983 | C31 H40 N3 O8 P S | CC(C)[C@H].... |
25 | 2PJ1 | ic50 = 9.7 nM | 578 | C21 H27 N2 O7 P | CC(C)[C@H].... |
26 | 5LRJ | - | 73P DLY VAL 73O MAA PHE | n/a | n/a |
27 | 2PJ6 | ic50 = 49 nM | 059 | C22 H31 N2 O6 P S | CC(C)[C@H].... |
28 | 5ZEQ | - | 9B3 | C9 H11 Cl N2 O2 Se | c1c(cnc(c1.... |
29 | 2PJ7 | ic50 = 17 nM | 235 | C20 H27 N2 O6 P S | CC(C)[C@H].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 223 families. | |||||
1 | 1NSA | - | BEN | C7 H8 N2 | [H]/N=C(c1.... |
2 | 4UIB | ic50 = 0.001 uM | GWX | C26 H46 N4 O4 | C[C@@]12CC.... |
3 | 2PIZ | ic50 = 170 nM | 606 | C19 H24 N3 O4 P | [H]/N=C(/N.... |
4 | 5LRG | - | 73N DLY VAL 73O MAA PHE | n/a | n/a |
5 | 1ZG7 | - | P20 | C10 H12 Cl N3 O2 S | c1cc(c(cc1.... |
6 | 2PJ4 | ic50 = 13 nM | 414 | C24 H31 N4 O7 P | [H]/N=C(/N.... |
7 | 2PJ8 | ic50 = 18 nM | 17A | C26 H31 N2 O6 P S | CC(C)[C@H].... |
8 | 4UIA | ic50 = 0.19 uM | FH9 | C21 H40 N4 O4 | CC(C)CCNC(.... |
9 | 2PJ9 | ic50 = 12 nM | 281 | C20 H25 N4 O6 P S2 | CC(C)[C@H].... |
10 | 1ZG9 | - | L06 | C7 H15 N3 O2 S | C(C[C@@H](.... |
11 | 2JEW | Ki = 206 nM | 720 | C12 H21 N3 O2 | CCCn1cc(nc.... |
12 | 2PJ5 | ic50 = 15 nM | 11B | C23 H31 N4 O7 P | [H]/N=C(/N.... |
13 | 3WC5 | - | DDK | C8 H17 N O2 Se | C(CC[C@@H].... |
14 | 2PJC | ic50 = 1.9 nM | 343 | C30 H36 N5 O9 P | [H]/N=C(/N.... |
15 | 2PJA | ic50 = 2.2 nM | 33Z | C31 H38 N5 O7 P | [H]/N=C(/N.... |
16 | 1ZG8 | - | L98 | C10 H13 N3 O2 S | c1cc(cc(c1.... |
17 | 3WC7 | - | EF1 | C21 H35 N2 O5 P | CC(C)[C@H].... |
18 | 2PJ2 | ic50 = 12 nM | 864 | C22 H29 N2 O6 P | CC(C)[C@H].... |
19 | 5LRK | - | 73N DLY IIL 73O MAA PHE | n/a | n/a |
20 | 2PJ3 | ic50 = 6.6 nM | 86A | C22 H29 N4 O6 P | [H]/N=C(/N.... |
21 | 2PIY | ic50 = 20 nM | 528 | C23 H33 N2 O6 P S | CC(C)[C@H].... |
22 | 2PJ0 | ic50 = 8.1 nM | 922 | C21 H27 N4 O7 P | [H]/N=C(/N.... |
23 | 3WAB | - | DDW | C8 H17 N O2 S | C(CC[C@@H].... |
24 | 2PJB | ic50 = 19 nM | 983 | C31 H40 N3 O8 P S | CC(C)[C@H].... |
25 | 2PJ1 | ic50 = 9.7 nM | 578 | C21 H27 N2 O7 P | CC(C)[C@H].... |
26 | 5LRJ | - | 73P DLY VAL 73O MAA PHE | n/a | n/a |
27 | 2PJ6 | ic50 = 49 nM | 059 | C22 H31 N2 O6 P S | CC(C)[C@H].... |
28 | 5ZEQ | - | 9B3 | C9 H11 Cl N2 O2 Se | c1c(cnc(c1.... |
29 | 2PJ7 | ic50 = 17 nM | 235 | C20 H27 N2 O6 P S | CC(C)[C@H].... |
30 | 3CPA | - | GLY TYR | n/a | n/a |
31 | 1F57 | Ki = 2.3 uM | DCY | C3 H7 N O2 S | C([C@H](C(.... |
32 | 1CPS | Ki = 0.22 uM | CPM | C11 H16 N2 O2 S | CS(=N)(=N).... |
33 | 2CTC | Ki = 0.13 mM | HFA | C9 H10 O3 | c1ccc(cc1).... |
34 | 2RFH | Ki = 0.15 uM | 23N | C10 H11 N O4 | c1ccc(cc1).... |
35 | 1HDQ | Ki = 1.5 uM | INF | C10 H12 N2 O4 | c1ccc(cc1).... |
36 | 1IY7 | Ki = 0.64 uM | CXA | C9 H12 N2 O4 S | c1ccc(cc1).... |
37 | 3FX6 | Ki = 0.16 uM | BPX | C12 H15 N O6 | c1ccc(cc1).... |
38 | 8CPA | Ki = 710 pM | AGF | C21 H25 N2 O8 P | C[C@@H](C(.... |
39 | 1HEE | Ki = 4.6 uM | LHY | C10 H12 N2 O4 | c1ccc(cc1).... |
40 | 1HDU | Ki = 19 uM | ING | C10 H12 N2 O3 | c1ccc(cc1).... |
41 | 7CPA | Ki = 11 fM | FVF | C30 H35 N2 O8 P | CC(C)[C@H].... |
42 | 6CPA | Ki = 3 pM | ZAF | C22 H27 N2 O8 P | C[C@@H](C(.... |
43 | 1CBX | Ki = 0.45 uM | BZS | C11 H12 O4 | c1ccc(cc1).... |
44 | 1PCA | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
45 | 4P10 | - | 2B8 | C14 H23 N3 O2 | CCCn1cnc2c.... |
46 | 2PCU | - | PHE ASN ARG PRO VAL | n/a | n/a |
47 | 2V77 | Ki = 8.7 uM | PAY | C12 H18 O8 | C[C@@H](C[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | L06 | 1 | 1 |
2 | G3M | 0.5 | 0.775 |
3 | 6DB | 0.489796 | 0.731707 |
4 | AAG | 0.479167 | 0.697674 |
5 | HRG | 0.456522 | 0.861111 |
6 | DDW | 0.454545 | 0.764706 |
7 | CMA | 0.45098 | 0.804878 |
8 | 2W2 | 0.442308 | 0.775 |
9 | SUG | 0.425926 | 0.72093 |
10 | GVA | 0.409091 | 0.885714 |
11 | VUR | 0.408163 | 0.837838 |
12 | JX7 | 0.4 | 0.769231 |
13 | IAR | 0.4 | 0.833333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ARG | 0.9562 |
2 | DDK | 0.9445 |
3 | DAR | 0.9425 |
4 | CIR | 0.9275 |
5 | SN0 | 0.9244 |
6 | EXY | 0.9190 |
7 | API | 0.9169 |
8 | 6HN | 0.9133 |
9 | 2NP | 0.9131 |
10 | FB6 | 0.9041 |
11 | MLZ | 0.9028 |
12 | LPA | 0.9026 |
13 | VAL VAL | 0.9006 |
14 | XRX | 0.9003 |
15 | NMM | 0.8974 |
16 | NPI | 0.8966 |
17 | ZZU | 0.8940 |
18 | E8U | 0.8921 |
19 | 26P | 0.8917 |
20 | DHH | 0.8906 |
21 | ALY | 0.8893 |
22 | ILO | 0.8890 |
23 | GGB | 0.8890 |
24 | MLY | 0.8889 |
25 | PML | 0.8864 |
26 | UN1 | 0.8860 |
27 | DXP | 0.8849 |
28 | AHL | 0.8841 |
29 | IYR | 0.8833 |
30 | ILE VAL | 0.8829 |
31 | OOG | 0.8829 |
32 | 9B3 | 0.8821 |
33 | ENV | 0.8780 |
34 | DNN | 0.8776 |
35 | LUQ | 0.8775 |
36 | NNH | 0.8773 |
37 | SER THR | 0.8763 |
38 | DTY | 0.8759 |
39 | TYR | 0.8759 |
40 | DAH | 0.8756 |
41 | FB5 | 0.8755 |
42 | 5KJ | 0.8755 |
43 | M3L | 0.8748 |
44 | SB7 | 0.8748 |
45 | GEM | 0.8747 |
46 | 7OD | 0.8747 |
47 | J9Y | 0.8739 |
48 | WT2 | 0.8733 |
49 | ENO | 0.8728 |
50 | EN1 | 0.8726 |
51 | 5OY | 0.8723 |
52 | LPB | 0.8720 |
53 | 1HS | 0.8717 |
54 | FXY | 0.8709 |
55 | ENW | 0.8708 |
56 | PHE | 0.8691 |
57 | HFA | 0.8689 |
58 | SZ7 | 0.8677 |
59 | ISA | 0.8676 |
60 | AHN | 0.8674 |
61 | 6C4 | 0.8669 |
62 | HAR | 0.8659 |
63 | XRS | 0.8657 |
64 | KPC | 0.8642 |
65 | TRP | 0.8639 |
66 | IJ6 | 0.8632 |
67 | 2MR | 0.8629 |
68 | LYS | 0.8628 |
69 | DLY | 0.8628 |
70 | YOF | 0.8621 |
71 | Z70 | 0.8618 |
72 | ING | 0.8599 |
73 | 9YT | 0.8592 |
74 | RED | 0.8570 |
75 | MVH | 0.8569 |
76 | FHC | 0.8565 |
77 | M5P | 0.8546 |
78 | IVL | 0.8528 |
79 | HPV | 0.8522 |
80 | DTR | 0.8518 |
This union binding pocket(no: 1) in the query (biounit: 4uib.bio1) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |